carbanide;ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate;molecular hydrogen;palladium

About carbanide;ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate;molecular hydrogen;palladium

carbanide;ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate;molecular hydrogen;palladium (PubChem CID 161390868) has the molecular formula C26H32F6NO3Pd- and a molecular weight of 626.95 g/mol. Its IUPAC name is carbanide;ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate;molecular hydrogen;palladium.

Molecular Properties

Compound Name	carbanide;ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate;molecular hydrogen;palladium
PubChem CID	161390868
Molecular Formula	C26H32F6NO3Pd-
Molecular Weight	626.95 g/mol
Exact Mass	626.13
IUPAC Name	carbanide;ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate;molecular hydrogen;palladium
SMILES	CCOC(=O)C1CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1.[CH3-].[H][H].[Pd]
InChI	InChI=1S/C25H27F6NO3.CH3.Pd.H2/c1-3-34-22(33)17-9-10-23(32-14-17,19-7-5-4-6-8-19)15-35-16(2)18-11-20(24(26,27)28)13-21(12-18)25(29,30)31;;;/h4-8,11-13,16-17,32H,3,9-10,14-15H2,1-2H3;1H3;;1H/q;-1;;/t16-,17?,23-;;;/m1.../s1
InChIKey	IHFYSCLPLCVRAP-CEXSYLMCSA-N
XLogP	6.95
TPSA	47.56 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.95
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of carbanide;ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate;molecular hydrogen;palladium?

The IUPAC name of carbanide;ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate;molecular hydrogen;palladium (CID 161390868) is carbanide;ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate;molecular hydrogen;palladium.

What is the SMILES notation for carbanide;ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate;molecular hydrogen;palladium?

The canonical SMILES for carbanide;ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate;molecular hydrogen;palladium is CCOC(=O)C1CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1.[CH3-].[H][H].[Pd].

What is the InChIKey of carbanide;ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate;molecular hydrogen;palladium?

The InChIKey is IHFYSCLPLCVRAP-CEXSYLMCSA-N. The full InChI is InChI=1S/C25H27F6NO3.CH3.Pd.H2/c1-3-34-22(33)17-9-10-23(32-14-17,19-7-5-4-6-8-19)15-35-16(2)18-11-20(24(26,27)28)13-21(12-18)25(29,30)31;;;/h4-8,11-13,16-17,32H,3,9-10,14-15H2,1-2H3;1H3;;1H/q;-1;;/t16-,17?,23-;;;/m1.../s1.

What are the key properties of carbanide;ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate;molecular hydrogen;palladium?

carbanide;ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate;molecular hydrogen;palladium has a molecular weight of 626.95 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate;molecular hydrogen;palladium is sourced from PubChem (CID 161390868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).